2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide

• ChemBase编号: 388710
• 分子式: C16H19ClFN3O2
• 平均质量: 339.7923632
• 单一同位素质量: 339.11498276
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CC1
• InChI: InChI=1S/C16H19ClFN3O2/c17-12-2-1-3-13(18)11(12)9-21-7-6-19-16(23)14(21)8-15(22)20-10-4-5-10/h1-3,10,14H,4-9H2,(H,19,23)(H,20,22)
• InChIKey: ULLZIRCCGAEFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclopropylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 12.696437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.111636
• LogD (pH = 7.4): 1.1926864
• Log P: 1.1938313
• 摩尔折射率: 84.9158 cm^3
• 极化性: 32.85621 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.89
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5